- 3 of 6 defined stereocentres
1,5-Anhydro-1-[(1R)-3-(carboxymethyl)-5,10-dihydroxy-1-methyl-6,9-dioxo-3,4,6,9-tetrahydro-1H-benzo[g]isochromen-8-yl]-2,3,6-trideoxy-3-(dimethylamino)-D-erythro-hexitol
C[C@@H]1c2c(c(c3c(c2O)C(=O)C(=CC3=O)C4CC([C@@H]([C@H](O4)C)O)N(C)C)O)CC(O1)CC(=O)O
InChI=1S/C24H29NO9/c1-9-18-13(5-11(33-9)6-17(27)28)23(31)19-15(26)7-12(22(30)20(19)24(18)32)16-8-14(25(3)4)21(29)10(2)34-16/h7,9-11,14,16,21,29,31-32H,5-6,8H2,1-4H3,(H,27,28)/t9-,10-,11?,14?,16?,21-/m1/s1
XDXPXEFNHDYYIW-AXLBOTTBSA-N
CSID:2343064, http://www.chemspider.com/Chemical-Structure.2343064.html (accessed 11:56, Dec 6, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -1.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 716.99 (Adapted Stein & Brown method) Melting Pt (deg C): 338.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.21E-021 (Modified Grain method) Subcooled liquid VP: 2.64E-017 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 711.7 log Kow used: -1.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Phenols-acid Vinyl/Allyl Ethers-acid Quinone/Hydroquinone-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.60E-028 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.338E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.56 (KowWin est) Log Kaw used: -26.184 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.624 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1526 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3938 (weeks-months) Biowin4 (Primary Survey Model) : 3.3357 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0044 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4334 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.52E-015 Pa (2.64E-017 mm Hg) Log Koa (Koawin est ): 24.624 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.52E+008 Octanol/air (Koa) model: 1.03E+012 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 206.6514 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.621 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -1.56 (estimated) Volatilization from Water: Henry LC: 1.6E-028 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.979E+024 hours (3.325E+023 days) Half-Life from Model Lake : 8.705E+025 hours (3.627E+024 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.22e-010 1.18 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
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